N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide
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Overview
- DrugBank ID
- DB07920
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
- Macrophage metalloelastaseInhibitor
- Macrophage metalloelastase
Identification
- Generic Name
- N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide
- DrugBank Accession Number
- DB07920
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.321
Monoisotopic: 304.051777572 - Chemical Formula
- C14H12N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AMacrophage metalloelastase inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Benzenesulfonamides / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / C-nitroso compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Biphenyl / C-nitroso compound / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OGRPZMQLAVBWPV-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
- IUPAC Name
- 2-{[1,1'-biphenyl]-4-sulfonamido}-N-oxoacetamide
- SMILES
- O=NC(=O)CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937106
- PubChem Substance
- 99444391
- ChemSpider
- 25057007
- ZINC
- ZINC000039715706
- PDBe Ligand
- HS4
- PDB Entries
- 3f17
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0121 mg/mL ALOGPS logP 1.94 ALOGPS logP 1.42 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.16 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.67 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 76 m3·mol-1 Chemaxon Polarizability 29.67 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.873 Caco-2 permeable - 0.6262 P-glycoprotein substrate Non-substrate 0.7776 P-glycoprotein inhibitor I Non-inhibitor 0.8213 P-glycoprotein inhibitor II Non-inhibitor 0.6091 Renal organic cation transporter Non-inhibitor 0.8304 CYP450 2C9 substrate Non-substrate 0.688 CYP450 2D6 substrate Non-substrate 0.8254 CYP450 3A4 substrate Non-substrate 0.5879 CYP450 1A2 substrate Non-inhibitor 0.8384 CYP450 2C9 inhibitor Inhibitor 0.5595 CYP450 2D6 inhibitor Non-inhibitor 0.8551 CYP450 2C19 inhibitor Inhibitor 0.6784 CYP450 3A4 inhibitor Non-inhibitor 0.9569 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6244 Ames test Non AMES toxic 0.6045 Carcinogenicity Carcinogens 0.5698 Biodegradation Not ready biodegradable 0.9857 Rat acute toxicity 2.3672 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9853 hERG inhibition (predictor II) Non-inhibitor 0.8847
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05r0-8690000000-8af351b7f121230d237a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-0095000000-c032a32cd7eb0ce638a3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0091000000-af85ed535a68a1ab136f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-1e22a9716007f138fb64 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0v4i-1194000000-ebae10860dce7e0356d6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056u-4920000000-7e0f536863918d77cbd7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-1000-8950000000-684a27ff89759d76a204 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.17719 predictedDeepCCS 1.0 (2019) [M+H]+ 165.53517 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.78731 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMacrophage metalloelastase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3
- Specific Function
- calcium ion binding
- Gene Name
- MMP12
- Uniprot ID
- P39900
- Uniprot Name
- Macrophage metalloelastase
- Molecular Weight
- 54001.175 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:27 / Updated at August 26, 2024 19:22